PDB Entry (1i8j) |
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PDB ID: 1i8j | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11444968 | DOI: 10.1021/bi010656k | |
Protein |
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Protein Name: Delta-aminolevulinic acid dehydratase | |
Uniprot ID/ACC: P0ACB2 (HEM2_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: hemB | Gene ID: 58461832 |
Protein Class: LYASE |
Ligand |
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Ligand Name: 4,7-DIOXOSEBACIC ACID | ||
Canonical SMILES: OC(=O)CCC(=O)CCC(=O)CCC(O)=O | ||
Standard InChI: InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16) | ||
HET Code: DSB | PubChem: 1698 | |
DrugBank: DB04560 | ChEMBL: CHEMBL1232365 | |
Molecular Formula: C10H14O6 | Mol. Weight: 230.07904 | logP: 0.6344 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 9 | TPSA: 108.74 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imine Condensation | LYS 246 | A | 12.0 | 2.38 | Ketone | |
Imine Condensation | LYS 194 | A | 16.22 | 6.37 | Ketone |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 39000 nM |